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    Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties
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    † School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States
    ‡ School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, United States
    § Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Kingdom of Saudi Arabia
    ∥ Solar and Photovoltaics Engineering Research Center, Division of Physical Science and Engineering, King Abdullah University of Science and Technology—KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia
    *E-mail: [email protected]
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    Chemistry of Materials

    Cite this: Chem. Mater. 2015, 27, 17, 5856–5867
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    https://doi.org/10.1021/acs.chemmater.5b02885
    Published August 4, 2015
    Copyright © 2015 American Chemical Society
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    Abstract

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    We present a comprehensive investigation, via first-principles density functional theory (DFT) calculations, of various surface terminations of magnetite, Fe3O4 (111), a major iron oxide that also has a number of applications in electronics and spintronics. We compare the thermodynamic stability and electronic structure among the different surfaces terminations. Interestingly, we find that surfaces modified with point defects and adatoms are close in surface energy and that they can be more stable than bulk-like terminations in the oxygen-rich and -poor regimes. These surfaces show different surface chemistry and electronic structures as well as distinctive spin polarization features near the Fermi level with regard to those previously considered in the literature. Our studies provide an atomic level insight for magnetite surfaces, which is a necessary step to understanding their interfaces with organic layers in OLEDs and spintronic devices.

    Copyright © 2015 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.chemmater.5b02885.

    • Methodological details for the range-separated hybrid functionals (Section S1); convergence of electronic properties with respect to slab thickness (Section S2); analyses of the surface stabilities and work functions using various DFT methodologies and exchange-correlation functionals (Sections S3 and S6); tabulated data for the ionic relaxations (Section S4); PDOS for bulk magnetite and all seven terminations examined (Section S5); layer-resolved spin polarization variation within PBE and hybrid functionals (Section S7) (PDF).

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    Cite this: Chem. Mater. 2015, 27, 17, 5856–5867
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    https://doi.org/10.1021/acs.chemmater.5b02885
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